[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate

C24H25NO13 — CID 15086290

IUPAC[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]31)OCO2
InChIInChI=1S/C24H25NO13/c1-8(26)34-19-15-13-6-14-18(33-7-32-14)20(35-9(2)27)16(13)24(31)25-17(15)21(36-10(3)28)23(38-12(5)30)22(19)37-11(4)29/h6,15,17,19,21-23H,7H2,1-5H3,(H,25,31)/t15-,17-,19-,21+,22+,23+/m1/s1
InChIKeySPXOTRLMKUQBJC-BAPTUPQKSA-N
MW535.46 g/mol
LogP0.28
Rot. Bonds5

About [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate

[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (PubChem CID 15086290) has the molecular formula C24H25NO13 and a molecular weight of 535.46 g/mol. Its IUPAC name is [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
PubChem CID15086290
Molecular FormulaC24H25NO13
Molecular Weight535.46 g/mol
Exact Mass535.13
IUPAC Name[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]31)OCO2
InChIInChI=1S/C24H25NO13/c1-8(26)34-19-15-13-6-14-18(33-7-32-14)20(35-9(2)27)16(13)24(31)25-17(15)21(36-10(3)28)23(38-12(5)30)22(19)37-11(4)29/h6,15,17,19,21-23H,7H2,1-5H3,(H,25,31)/t15-,17-,19-,21+,22+,23+/m1/s1
InChIKeySPXOTRLMKUQBJC-BAPTUPQKSA-N
XLogP0.28
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The IUPAC name of [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (CID 15086290) is [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is CC(=O)Oc1c2c(cc3c1C(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]31)OCO2.
What is the InChIKey of [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The InChIKey is SPXOTRLMKUQBJC-BAPTUPQKSA-N. The full InChI is InChI=1S/C24H25NO13/c1-8(26)34-19-15-13-6-14-18(33-7-32-14)20(35-9(2)27)16(13)24(31)25-17(15)21(36-10(3)28)23(38-12(5)30)22(19)37-11(4)29/h6,15,17,19,21-23H,7H2,1-5H3,(H,25,31)/t15-,17-,19-,21+,22+,23+/m1/s1.
What are the key properties of [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate has a molecular weight of 535.46 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is sourced from PubChem (CID 15086290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).